FMO DATABASE

FMODB ID: 14L4Z

Calculation Name: 3P5J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1815223.542693
FMO2-HF: Nuclear repulsion	1744364.15213
FMO2-HF: Total energy	-70859.390563
FMO2-MP2: Total energy	-71069.288343

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:11:ALA)

Summations of interaction energy for fragment #1(B:11:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.475	3.572	-0.003	-0.969	-1.124	0.004

Interaction energy analysis for fragmet #1(B:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	13	ARG	1	0.930	0.957	3.841	0.703	2.504	0.000	-0.944	-0.856	0.004
4	B	14	GLN	0	0.011	0.005	4.145	0.486	0.689	-0.001	-0.014	-0.188	0.000
5	B	15	LEU	0	-0.049	-0.037	7.366	-0.008	-0.008	0.000	0.000	0.000	0.000
6	B	16	VAL	0	0.040	0.039	11.180	0.076	0.076	0.000	0.000	0.000	0.000
7	B	17	PHE	0	0.016	-0.016	13.343	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	18	LEU	0	-0.008	0.016	16.616	0.032	0.032	0.000	0.000	0.000	0.000
9	B	19	LEU	0	0.011	-0.004	19.243	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	20	PRO	0	0.010	0.010	22.376	0.014	0.014	0.000	0.000	0.000	0.000
11	B	21	GLU	-1	-0.753	-0.861	25.264	-0.067	-0.067	0.000	0.000	0.000	0.000
12	B	22	HIS	0	0.000	-0.006	26.431	0.005	0.005	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.066	-0.047	23.618	0.001	0.001	0.000	0.000	0.000	0.000
14	B	24	LYS	1	0.811	0.905	22.632	0.058	0.058	0.000	0.000	0.000	0.000
15	B	25	ASP	-1	-0.818	-0.869	24.819	-0.055	-0.055	0.000	0.000	0.000	0.000
16	B	26	ALA	0	-0.004	-0.024	27.978	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	27	SER	0	-0.068	-0.058	29.579	0.001	0.001	0.000	0.000	0.000	0.000
18	B	28	LYS	1	0.783	0.889	27.080	0.103	0.103	0.000	0.000	0.000	0.000
19	B	29	LYS	1	0.886	0.935	32.977	0.060	0.060	0.000	0.000	0.000	0.000
20	B	30	LYS	1	1.013	1.026	32.851	0.059	0.059	0.000	0.000	0.000	0.000
21	B	31	LYS	1	0.890	0.920	30.332	0.076	0.076	0.000	0.000	0.000	0.000
22	B	32	LYS	1	0.961	0.991	25.793	0.075	0.075	0.000	0.000	0.000	0.000
23	B	33	SER	0	0.034	0.025	24.826	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	34	SER	0	-0.005	-0.034	25.274	0.002	0.002	0.000	0.000	0.000	0.000
25	B	35	LEU	0	0.005	0.019	20.831	0.006	0.006	0.000	0.000	0.000	0.000
26	B	36	LEU	0	0.015	0.005	23.384	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	37	PHE	0	0.023	0.013	18.571	0.003	0.003	0.000	0.000	0.000	0.000
28	B	38	VAL	0	-0.018	-0.005	22.250	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	39	LYS	1	0.883	0.927	21.528	0.306	0.306	0.000	0.000	0.000	0.000
30	B	40	LEU	0	-0.027	-0.005	25.810	0.016	0.016	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.049	0.014	28.672	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	42	ASN	0	-0.001	0.006	28.362	0.013	0.013	0.000	0.000	0.000	0.000
33	B	43	PRO	0	-0.007	-0.009	30.972	0.007	0.007	0.000	0.000	0.000	0.000
34	B	44	HIS	0	-0.049	-0.016	32.186	0.004	0.004	0.000	0.000	0.000	0.000
35	B	45	SER	0	0.022	-0.009	32.782	0.007	0.007	0.000	0.000	0.000	0.000
36	B	46	GLY	0	0.030	0.027	30.249	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	47	GLU	-1	-0.917	-0.969	28.555	-0.184	-0.184	0.000	0.000	0.000	0.000
38	B	48	GLY	0	-0.051	-0.038	27.682	0.004	0.004	0.000	0.000	0.000	0.000
39	B	49	ALA	0	0.004	0.016	25.030	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	50	THR	0	-0.072	-0.044	20.321	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	51	TYR	0	0.060	0.037	23.601	0.009	0.009	0.000	0.000	0.000	0.000
42	B	52	LEU	0	-0.012	0.002	21.691	-0.016	-0.016	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.022	0.012	24.551	0.016	0.016	0.000	0.000	0.000	0.000
44	B	54	ASP	-1	-0.741	-0.867	26.797	-0.117	-0.117	0.000	0.000	0.000	0.000
45	B	55	MET	0	0.015	0.007	28.014	0.010	0.010	0.000	0.000	0.000	0.000
46	B	56	CYS	0	-0.095	-0.037	28.741	0.007	0.007	0.000	0.000	0.000	0.000
47	B	57	LEU	0	-0.015	-0.001	30.924	0.009	0.009	0.000	0.000	0.000	0.000
48	B	58	GLN	0	-0.056	-0.017	32.023	0.007	0.007	0.000	0.000	0.000	0.000
49	B	59	GLN	0	0.066	0.032	30.806	0.001	0.001	0.000	0.000	0.000	0.000
50	B	60	LEU	0	0.002	0.004	28.803	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	61	PHE	0	0.028	0.008	25.662	0.009	0.009	0.000	0.000	0.000	0.000
52	B	62	GLU	-1	-0.784	-0.868	26.339	-0.177	-0.177	0.000	0.000	0.000	0.000
53	B	63	ILE	0	-0.058	-0.034	19.601	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	64	LYS	1	0.889	0.954	22.583	0.155	0.155	0.000	0.000	0.000	0.000
55	B	65	VAL	0	-0.020	-0.028	17.380	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	66	PHE	0	0.014	0.028	18.492	0.012	0.012	0.000	0.000	0.000	0.000
57	B	67	LYS	1	0.824	0.868	15.667	0.319	0.319	0.000	0.000	0.000	0.000
58	B	68	GLU	-1	-0.806	-0.867	18.999	-0.130	-0.130	0.000	0.000	0.000	0.000
59	B	69	LYS	1	0.905	0.937	18.731	0.149	0.149	0.000	0.000	0.000	0.000
60	B	70	HIS	0	0.005	-0.006	17.662	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	71	HIS	0	0.048	0.033	15.831	0.020	0.020	0.000	0.000	0.000	0.000
62	B	72	SER	0	-0.077	-0.057	10.830	-0.065	-0.065	0.000	0.000	0.000	0.000
63	B	73	TRP	0	-0.010	-0.002	10.037	0.083	0.083	0.000	0.000	0.000	0.000
64	B	74	PHE	0	0.039	0.017	9.485	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	75	ILE	0	-0.017	-0.013	7.730	-0.070	-0.070	0.000	0.000	0.000	0.000
66	B	76	ASN	0	0.011	0.016	8.475	0.101	0.101	0.000	0.000	0.000	0.000
67	B	77	GLN	0	0.023	0.021	9.298	-0.078	-0.078	0.000	0.000	0.000	0.000
68	B	78	SER	0	-0.035	-0.023	4.613	0.150	0.228	-0.001	-0.007	-0.070	0.000
69	B	79	VAL	0	0.049	0.020	5.278	-0.194	-0.194	0.000	0.000	0.000	0.000
70	B	80	GLN	0	-0.019	-0.002	4.868	-0.707	-0.692	-0.001	-0.004	-0.010	0.000
71	B	81	SER	0	0.047	0.016	6.919	0.154	0.154	0.000	0.000	0.000	0.000
72	B	82	GLY	0	0.007	0.007	9.434	-0.106	-0.106	0.000	0.000	0.000	0.000
73	B	83	GLY	0	0.067	0.036	11.624	0.068	0.068	0.000	0.000	0.000	0.000
74	B	84	LEU	0	-0.047	-0.010	12.341	0.038	0.038	0.000	0.000	0.000	0.000
75	B	85	LEU	0	0.021	0.027	13.989	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	86	HIS	0	-0.013	0.001	13.866	0.042	0.042	0.000	0.000	0.000	0.000
77	B	87	PHE	0	0.051	0.009	18.129	0.022	0.022	0.000	0.000	0.000	0.000
78	B	88	ALA	0	-0.006	0.004	21.646	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	89	THR	0	0.036	0.017	23.308	0.015	0.015	0.000	0.000	0.000	0.000
80	B	90	PRO	0	-0.035	-0.028	26.874	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	91	MET	0	-0.003	0.015	29.820	0.001	0.001	0.000	0.000	0.000	0.000
82	B	92	ASP	-1	-0.792	-0.892	31.627	-0.087	-0.087	0.000	0.000	0.000	0.000
83	B	93	PRO	0	0.030	-0.009	34.490	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	94	LEU	0	-0.022	0.006	35.659	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	95	PHE	0	0.061	0.018	35.418	0.002	0.002	0.000	0.000	0.000	0.000
86	B	96	LEU	0	-0.003	-0.003	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	97	LEU	0	-0.044	-0.020	35.131	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	98	LEU	0	0.009	0.015	38.326	0.003	0.003	0.000	0.000	0.000	0.000
89	B	99	HIS	0	0.071	0.026	35.453	0.007	0.007	0.000	0.000	0.000	0.000
90	B	100	TYR	0	-0.009	0.011	39.205	0.001	0.001	0.000	0.000	0.000	0.000
91	B	101	LEU	0	-0.011	-0.008	40.718	0.004	0.004	0.000	0.000	0.000	0.000
92	B	102	LEU	0	-0.005	-0.007	40.723	0.003	0.003	0.000	0.000	0.000	0.000
93	B	103	LYS	1	0.869	0.926	38.260	0.113	0.113	0.000	0.000	0.000	0.000
94	B	104	ALA	0	0.033	0.035	44.266	0.003	0.003	0.000	0.000	0.000	0.000
95	B	105	GLY	0	0.024	0.017	47.165	0.003	0.003	0.000	0.000	0.000	0.000
96	B	106	LYS	1	0.899	0.951	48.809	0.068	0.068	0.000	0.000	0.000	0.000
97	B	123	PRO	0	0.030	-0.006	29.372	0.004	0.004	0.000	0.000	0.000	0.000
98	B	124	ASP	-1	-0.797	-0.892	26.997	-0.195	-0.195	0.000	0.000	0.000	0.000
99	B	125	CYS	0	-0.039	-0.039	30.545	0.008	0.008	0.000	0.000	0.000	0.000
100	B	126	THR	0	0.013	0.014	33.724	0.007	0.007	0.000	0.000	0.000	0.000
101	B	127	LEU	0	-0.003	-0.006	29.239	0.009	0.009	0.000	0.000	0.000	0.000
102	B	128	LEU	0	-0.029	-0.006	31.766	0.005	0.005	0.000	0.000	0.000	0.000
103	B	129	LEU	0	0.043	0.016	33.431	0.003	0.003	0.000	0.000	0.000	0.000
104	B	130	ARG	1	0.895	0.961	34.311	0.104	0.104	0.000	0.000	0.000	0.000
105	B	131	PHE	0	0.004	-0.003	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	132	PRO	0	0.033	0.001	37.535	0.003	0.003	0.000	0.000	0.000	0.000
107	B	133	GLU	-1	-0.826	-0.907	39.910	-0.061	-0.061	0.000	0.000	0.000	0.000
108	B	134	LEU	0	0.015	0.030	40.457	0.001	0.001	0.000	0.000	0.000	0.000
109	B	135	GLU	-1	-0.806	-0.886	41.825	-0.056	-0.056	0.000	0.000	0.000	0.000
110	B	136	LYS	1	0.870	0.915	45.088	0.056	0.056	0.000	0.000	0.000	0.000
111	B	137	SER	0	-0.031	0.005	40.570	0.001	0.001	0.000	0.000	0.000	0.000
112	B	138	LEU	0	0.045	0.007	42.064	0.000	0.000	0.000	0.000	0.000	0.000
113	B	139	ARG	1	0.857	0.907	44.618	0.054	0.054	0.000	0.000	0.000	0.000
114	B	140	HIS	0	0.017	0.007	45.231	0.002	0.002	0.000	0.000	0.000	0.000
115	B	141	VAL	0	0.011	0.012	43.623	0.001	0.001	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.072	-0.029	45.250	0.000	0.000	0.000	0.000	0.000	0.000
117	B	143	GLU	-1	-0.815	-0.901	47.979	-0.053	-0.053	0.000	0.000	0.000	0.000
118	B	151	LYS	1	1.022	1.012	50.480	0.052	0.052	0.000	0.000	0.000	0.000
119	B	152	TYR	0	-0.055	-0.035	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	153	TYR	0	0.027	0.015	46.651	0.000	0.000	0.000	0.000	0.000	0.000
121	B	154	LYS	1	0.898	0.939	49.542	0.057	0.057	0.000	0.000	0.000	0.000
122	B	155	TYR	0	0.037	0.008	45.739	0.000	0.000	0.000	0.000	0.000	0.000
123	B	156	SER	0	-0.011	-0.020	48.954	0.004	0.004	0.000	0.000	0.000	0.000
124	B	157	SER	0	0.095	0.052	49.300	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	158	GLU	-1	-0.788	-0.877	50.200	-0.051	-0.051	0.000	0.000	0.000	0.000
126	B	159	LYS	1	0.836	0.924	50.246	0.056	0.056	0.000	0.000	0.000	0.000
127	B	160	THR	0	-0.002	-0.013	44.964	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	161	LEU	0	0.003	0.020	46.719	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	162	LYS	1	0.847	0.906	48.406	0.049	0.049	0.000	0.000	0.000	0.000
130	B	163	TRP	0	-0.077	-0.038	39.511	0.001	0.001	0.000	0.000	0.000	0.000
131	B	164	LEU	0	0.039	0.011	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	165	GLU	-1	-0.704	-0.829	44.527	-0.056	-0.056	0.000	0.000	0.000	0.000
133	B	166	LYS	1	0.861	0.946	45.280	0.062	0.062	0.000	0.000	0.000	0.000
134	B	167	LYS	1	0.851	0.929	38.844	0.083	0.083	0.000	0.000	0.000	0.000
135	B	168	VAL	0	0.045	0.035	41.815	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	169	ASN	0	-0.047	-0.038	43.493	0.002	0.002	0.000	0.000	0.000	0.000
137	B	170	GLN	0	-0.033	-0.020	40.519	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	171	THR	0	-0.013	-0.025	37.884	0.000	0.000	0.000	0.000	0.000	0.000
139	B	172	VAL	0	0.024	0.009	40.313	0.000	0.000	0.000	0.000	0.000	0.000
140	B	173	VAL	0	-0.028	-0.007	42.667	0.002	0.002	0.000	0.000	0.000	0.000
141	B	174	ALA	0	-0.010	-0.005	37.468	0.001	0.001	0.000	0.000	0.000	0.000
142	B	175	LEU	0	-0.006	-0.007	37.135	0.000	0.000	0.000	0.000	0.000	0.000
143	B	176	LYS	1	0.804	0.894	39.236	0.050	0.050	0.000	0.000	0.000	0.000
144	B	177	ALA	0	-0.031	-0.008	39.614	0.002	0.002	0.000	0.000	0.000	0.000
145	B	178	ASN	0	-0.049	-0.031	35.105	0.004	0.004	0.000	0.000	0.000	0.000
146	B	179	ASN	0	-0.011	0.002	36.349	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	180	VAL	0	-0.005	0.002	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	181	ASN	0	-0.054	-0.016	37.101	0.003	0.003	0.000	0.000	0.000	0.000
149	B	203	GLU	-1	-0.796	-0.884	48.164	-0.047	-0.047	0.000	0.000	0.000	0.000
150	B	204	ASP	-1	-0.864	-0.931	44.933	-0.053	-0.053	0.000	0.000	0.000	0.000
151	B	205	TYR	0	0.090	0.027	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	206	VAL	0	-0.048	-0.016	43.758	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	207	ARG	1	0.810	0.896	44.697	0.050	0.050	0.000	0.000	0.000	0.000
154	B	208	TYR	0	0.028	0.021	35.438	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	209	ALA	0	0.010	-0.008	39.751	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	210	HIS	0	-0.038	-0.020	40.310	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	211	GLY	0	0.035	0.021	39.027	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	212	LEU	0	0.009	0.014	34.525	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	213	ILE	0	-0.039	-0.015	35.671	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	214	SER	0	0.034	0.010	37.156	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	215	ASP	-1	-0.899	-0.937	32.117	-0.130	-0.130	0.000	0.000	0.000	0.000
162	B	216	TYR	0	-0.136	-0.090	30.118	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	217	ILE	0	-0.056	-0.035	34.786	0.002	0.002	0.000	0.000	0.000	0.000
164	B	218	PRO	0	0.053	0.040	37.523	0.003	0.003	0.000	0.000	0.000	0.000
165	B	219	LYS	1	0.755	0.858	39.295	0.077	0.077	0.000	0.000	0.000	0.000
166	B	220	GLU	-1	-0.762	-0.884	40.413	-0.079	-0.079	0.000	0.000	0.000	0.000
167	B	221	LEU	0	-0.004	0.001	39.838	0.003	0.003	0.000	0.000	0.000	0.000
168	B	222	SER	0	-0.035	-0.020	43.423	0.004	0.004	0.000	0.000	0.000	0.000
169	B	223	ASP	-1	-0.800	-0.884	44.719	-0.069	-0.069	0.000	0.000	0.000	0.000
170	B	224	ASP	-1	-0.833	-0.905	45.534	-0.069	-0.069	0.000	0.000	0.000	0.000
171	B	225	LEU	0	-0.016	-0.005	46.861	0.003	0.003	0.000	0.000	0.000	0.000
172	B	226	SER	0	-0.045	-0.029	47.583	0.003	0.003	0.000	0.000	0.000	0.000
173	B	227	LYS	1	0.846	0.914	43.104	0.076	0.076	0.000	0.000	0.000	0.000
174	B	228	PHE	0	0.020	0.009	48.010	0.002	0.002	0.000	0.000	0.000	0.000
175	B	229	LEU	0	-0.005	-0.010	51.074	0.002	0.002	0.000	0.000	0.000	0.000
176	B	230	LYS	1	0.814	0.902	49.247	0.055	0.055	0.000	0.000	0.000	0.000
177	B	231	LEU	0	-0.037	-0.009	50.929	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:11:ALA)